(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one

C28H27N7O3 — CID 131911766

IUPAC(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one
SMILESCn1cnc(C(=O)N2CC[C@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)c1
InChIInChI=1S/C28H27N7O3/c1-32-17-23(29-18-32)26(36)34-12-10-28-22-8-2-3-9-24(22)35(27(28)37)16-20-15-33(31-30-20)11-5-13-38-21-7-4-6-19(14-21)25(28)34/h2-4,6-9,14-15,17-18,25H,5,10-13,16H2,1H3/t25-,28+/m0/s1
InChIKeyVYFCJPZRIWVORB-LBNVMWSVSA-N
MW509.57 g/mol
LogP2.87
Rot. Bonds1

About (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one

(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one (PubChem CID 131911766) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one.

Molecular Properties

Compound Name(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one
PubChem CID131911766
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one
SMILESCn1cnc(C(=O)N2CC[C@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)c1
InChIInChI=1S/C28H27N7O3/c1-32-17-23(29-18-32)26(36)34-12-10-28-22-8-2-3-9-24(22)35(27(28)37)16-20-15-33(31-30-20)11-5-13-38-21-7-4-6-19(14-21)25(28)34/h2-4,6-9,14-15,17-18,25H,5,10-13,16H2,1H3/t25-,28+/m0/s1
InChIKeyVYFCJPZRIWVORB-LBNVMWSVSA-N
XLogP2.87
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one?
The IUPAC name of (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one (CID 131911766) is (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one.
What is the SMILES notation for (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one?
The canonical SMILES for (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one is Cn1cnc(C(=O)N2CC[C@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)c1.
What is the InChIKey of (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one?
The InChIKey is VYFCJPZRIWVORB-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-32-17-23(29-18-32)26(36)34-12-10-28-22-8-2-3-9-24(22)35(27(28)37)16-20-15-33(31-30-20)11-5-13-38-21-7-4-6-19(14-21)25(28)34/h2-4,6-9,14-15,17-18,25H,5,10-13,16H2,1H3/t25-,28+/m0/s1.
What are the key properties of (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one?
(1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one has a molecular weight of 509.57 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-(1-methylimidazole-4-carbonyl)-11-oxa-4,15,16,17,20-pentazahexacyclo[18.6.1.16,10.115,18.01,5.021,26]nonacosa-6(29),7,9,16,18(28),21,23,25-octaen-27-one is sourced from PubChem (CID 131911766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).