(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

C24H27N5O4 — CID 166685536

IUPAC(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESCO[C@@H]1C[C@H]2COc3ccn4ncc(c4n3)-c3cc(cc(OCC4CC4)c3)NCCN2C1=O
InChIInChI=1S/C24H27N5O4/c1-31-21-11-18-14-33-22-4-6-29-23(27-22)20(12-26-29)16-8-17(25-5-7-28(18)24(21)30)10-19(9-16)32-13-15-2-3-15/h4,6,8-10,12,15,18,21,25H,2-3,5,7,11,13-14H2,1H3/t18-,21+/m0/s1
InChIKeyWXAJBNOIGVDTMU-GHTZIAJQSA-N
MW449.51 g/mol
LogP2.61
Rot. Bonds4

About (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (PubChem CID 166685536) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.

Molecular Properties

Compound Name(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
PubChem CID166685536
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESCO[C@@H]1C[C@H]2COc3ccn4ncc(c4n3)-c3cc(cc(OCC4CC4)c3)NCCN2C1=O
InChIInChI=1S/C24H27N5O4/c1-31-21-11-18-14-33-22-4-6-29-23(27-22)20(12-26-29)16-8-17(25-5-7-28(18)24(21)30)10-19(9-16)32-13-15-2-3-15/h4,6,8-10,12,15,18,21,25H,2-3,5,7,11,13-14H2,1H3/t18-,21+/m0/s1
InChIKeyWXAJBNOIGVDTMU-GHTZIAJQSA-N
XLogP2.61
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812448
(12R,14S)-4-[[(Z)-4-aminobut-3-en-2-ylidene]amino]-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812382
(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812427
(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812404
(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
CID 156812314
(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
CID 177366239
4-(1,2,4-oxadiazol-3-yl)-11-propyl-13-oxa-7,10,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-10-carbaldehyde
CID 166685541
(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
CID 166685418
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143
3-(3,5-dimethoxyphenyl)-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 24865113
(9S)-3-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137214967
(9R,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215000

Frequently Asked Questions

What is the IUPAC name of (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The IUPAC name of (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (CID 166685536) is (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.
What is the SMILES notation for (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The canonical SMILES for (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is CO[C@@H]1C[C@H]2COc3ccn4ncc(c4n3)-c3cc(cc(OCC4CC4)c3)NCCN2C1=O.
What is the InChIKey of (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The InChIKey is WXAJBNOIGVDTMU-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-31-21-11-18-14-33-22-4-6-29-23(27-22)20(12-26-29)16-8-17(25-5-7-28(18)24(21)30)10-19(9-16)32-13-15-2-3-15/h4,6,8-10,12,15,18,21,25H,2-3,5,7,11,13-14H2,1H3/t18-,21+/m0/s1.
What are the key properties of (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one has a molecular weight of 449.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is sourced from PubChem (CID 166685536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).