(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one

C31H39N5O3 — CID 58102686

IUPAC(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one
SMILESCOc1ccc2cc1CNCCCCC(=O)[C@H](C)NCc1cc(ccc1N1CCOCC1)Cc1nccc-2n1
InChIInChI=1S/C31H39N5O3/c1-22-29(37)5-3-4-11-32-20-26-19-24(7-9-30(26)38-2)27-10-12-33-31(35-27)18-23-6-8-28(25(17-23)21-34-22)36-13-15-39-16-14-36/h6-10,12,17,19,22,32,34H,3-5,11,13-16,18,20-21H2,1-2H3/t22-/m0/s1
InChIKeyVUTFJFPLPWEVOA-QFIPXVFZSA-N
MW529.69 g/mol
LogP3.90
Rot. Bonds2

About (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one

(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one (PubChem CID 58102686) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one.

Molecular Properties

Compound Name(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one
PubChem CID58102686
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one
SMILESCOc1ccc2cc1CNCCCCC(=O)[C@H](C)NCc1cc(ccc1N1CCOCC1)Cc1nccc-2n1
InChIInChI=1S/C31H39N5O3/c1-22-29(37)5-3-4-11-32-20-26-19-24(7-9-30(26)38-2)27-10-12-33-31(35-27)18-23-6-8-28(25(17-23)21-34-22)36-13-15-39-16-14-36/h6-10,12,17,19,22,32,34H,3-5,11,13-16,18,20-21H2,1-2H3/t22-/m0/s1
InChIKeyVUTFJFPLPWEVOA-QFIPXVFZSA-N
XLogP3.90
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one with MolForge

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Related Compounds

17-methoxy-4-morpholin-4-yl-1,10,20,27,33-pentazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3,5,7(34),9,11,13(33),14(32),15,17-nonaen-25-one
CID 58102618
(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one
CID 58102515
(16S)-16-methyl-11-morpholin-4-yl-5,7,14,17,26-pentazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8(25),9,11,20(24),21-nonaen-15-one
CID 58102629
(18R)-23-methyl-10-morpholin-4-yl-5,14,23,31-tetrazapentacyclo[23.2.2.12,6.18,12.014,18]hentriaconta-1(28),2(31),3,5,8(30),9,11,25(29),26-nonaen-19-one
CID 58102573
11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one
CID 70804546
5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
CID 58102769
4-[3-[2-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]morpholine
CID 58336495
11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871917
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 72695166
ethane;7-(3-methoxy-4-morpholin-4-ylphenyl)-6H-1,6-naphthyridin-5-one
CID 143936480

Frequently Asked Questions

What is the IUPAC name of (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one?
The IUPAC name of (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one (CID 58102686) is (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one.
What is the SMILES notation for (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one?
The canonical SMILES for (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one is COc1ccc2cc1CNCCCCC(=O)[C@H](C)NCc1cc(ccc1N1CCOCC1)Cc1nccc-2n1.
What is the InChIKey of (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one?
The InChIKey is VUTFJFPLPWEVOA-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-22-29(37)5-3-4-11-32-20-26-19-24(7-9-30(26)38-2)27-10-12-33-31(35-27)18-23-6-8-28(25(17-23)21-34-22)36-13-15-39-16-14-36/h6-10,12,17,19,22,32,34H,3-5,11,13-16,18,20-21H2,1-2H3/t22-/m0/s1.
What are the key properties of (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one?
(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one has a molecular weight of 529.69 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one is sourced from PubChem (CID 58102686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).