1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea

C23H35N5O2 — CID 71693086

IUPAC1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3nc(OC)ccc3[nH]2)C[C@H]1C(C)C
InChIInChI=1S/C23H35N5O2/c1-6-9-24-23(29)25-13-17-10-15(4)16(11-18(17)14(2)3)12-20-26-19-7-8-21(30-5)28-22(19)27-20/h7-8,10,14,16-18H,6,9,11-13H2,1-5H3,(H2,24,25,29)(H,26,27,28)/t16-,17-,18-/m0/s1
InChIKeySMALVUWOUSFGQS-BZSNNMDCSA-N
MW413.57 g/mol
LogP4.07
Rot. Bonds8

About 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea

1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea (PubChem CID 71693086) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
PubChem CID71693086
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3nc(OC)ccc3[nH]2)C[C@H]1C(C)C
InChIInChI=1S/C23H35N5O2/c1-6-9-24-23(29)25-13-17-10-15(4)16(11-18(17)14(2)3)12-20-26-19-7-8-21(30-5)28-22(19)27-20/h7-8,10,14,16-18H,6,9,11-13H2,1-5H3,(H2,24,25,29)(H,26,27,28)/t16-,17-,18-/m0/s1
InChIKeySMALVUWOUSFGQS-BZSNNMDCSA-N
XLogP4.07
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea (CID 71693086) is 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea is CCCNC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3nc(OC)ccc3[nH]2)C[C@H]1C(C)C.
What is the InChIKey of 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
The InChIKey is SMALVUWOUSFGQS-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-6-9-24-23(29)25-13-17-10-15(4)16(11-18(17)14(2)3)12-20-26-19-7-8-21(30-5)28-22(19)27-20/h7-8,10,14,16-18H,6,9,11-13H2,1-5H3,(H2,24,25,29)(H,26,27,28)/t16-,17-,18-/m0/s1.
What are the key properties of 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea has a molecular weight of 413.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea is sourced from PubChem (CID 71693086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).